Publication

The norbornene mystery revealed

Publications associées (11)

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

ROYAL SOC CHEMISTRY2023

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Stereoselective synthesis of alkenes via base-metal-catalyzed addition reactions to alkynes and activation of hydrogen peroxide and carbon dioxide by iron complexes

Fedor Zhurkin

Alkene functionality can be found in the majority of natural products, drugs, catalysts and organic materials. Therefore, methods of C-C double bond formation constitute a cornerstone of organic synthesis. Selective formation of either (Z)- or (E)-isomer i ...

EPFL2017

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Matteo Cococcioni

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

American Vacuum Society2016

Synthesis and reactivity of a terminal uranium(IV) sulfide supported by siloxide ligands

Rosario Scopelliti, Marinella Mazzanti, Julie Renée Michelle Andrez

The reactions of the tetrasiloxide U(III) complexes [U(OSi(OtBu)3)4K] and [U(OSi(OtBu)3)4][K18c6] with 0.5 equiv. of triphenylphosphine sulfide led to reductive S-transfer reactions, affording the U(IV) sulfide complexes [SU(OSi(OtBu)3)4K2]2, 1, and [{SU(O ...

2016

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Jeremy Samuel Arey, Urs von Gunten, Saskia Gisela Zimmermann-Steffens, Minju Lee, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

Electronic and magnetic interactions in single molecular and atomic contacts

Verena Katharina Schendel

This thesis encompasses an investigation of organic molecules on metallic substrates as well as a study of electronic and magnetic effects in atomic-sized palladium contacts. For this, a scanning tunneling microscope, operating at 6 K and ultra-high vacuum ...

EPFL2015

How do electron localization functions describe p-electron delocalization?

Anne-Clémence Corminboeuf

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Royal Society of Chemistry2011

Electron trapping in substoichiometric germanium oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Model structures of substoichiometric germanium oxide generated by ab initio molecular dynamics reveal a rich variety of bonding configurations, including threefold coordinated Ge and O atoms which correspond to valence alternation pairs. A sizable fractio ...

American Institute of Physics2010

Revisiting the electronic structure of phosphazenes

Paul Joseph Dyson

Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...

2005